Information card for entry 2234800

Structure parameters

• Chemical name: 1-(4-Chloro-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1<i>H</i>- 1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C10 H6 Cl F3 N4 O3
• Calculated formula: C10 H6 Cl F3 N4 O3
• SMILES: Clc1c(cc(n2nc(n(c2=O)C(F)F)C)c(F)c1)N(=O)=O
• Title of publication: 1-(4-Chloro-2-fluoro-5-nitrophenyl)-4-difluoromethyl-3-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Yang, Li; Liu, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1374
• a: 12.556 ± 0.003 Å
• b: 14.8 ± 0.003 Å
• c: 6.876 ± 0.0014 Å
• α: 90°
• β: 103.32 ± 0.03°
• γ: 90°
• Cell volume: 1243.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes